1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid

C14H18N2O6 — CID 67087697

IUPAC1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C14H18N2O6/c1-21-9-14(13(17)18)6-4-11(5-7-14)22-12-3-2-10(8-15-12)16(19)20/h2-3,8,11H,4-7,9H2,1H3,(H,17,18)
InChIKeyILKWMPXXRNFMAB-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.03
Rot. Bonds6

About 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid

1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 67087697) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID67087697
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOCC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C14H18N2O6/c1-21-9-14(13(17)18)6-4-11(5-7-14)22-12-3-2-10(8-15-12)16(19)20/h2-3,8,11H,4-7,9H2,1H3,(H,17,18)
InChIKeyILKWMPXXRNFMAB-UHFFFAOYSA-N
XLogP2.03
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid (CID 67087697) is 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid is COCC1(C(=O)O)CCC(Oc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ILKWMPXXRNFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-21-9-14(13(17)18)6-4-11(5-7-14)22-12-3-2-10(8-15-12)16(19)20/h2-3,8,11H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-[(5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67087697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).